3-(2-amino-6-methoxypurin-9-yl)oxy-2-(diethoxyphosphorylmethoxy)propan-1-ol

C14H24N5O7P — CID 19795187

IUPAC3-(2-amino-6-methoxypurin-9-yl)oxy-2-(diethoxyphosphorylmethoxy)propan-1-ol
SMILESCCOP(=O)(COC(CO)COn1cnc2c(OC)nc(N)nc21)OCC
InChIInChI=1S/C14H24N5O7P/c1-4-25-27(21,26-5-2)9-23-10(6-20)7-24-19-8-16-11-12(19)17-14(15)18-13(11)22-3/h8,10,20H,4-7,9H2,1-3H3,(H2,15,17,18)
InChIKeyRWJLCOIRPOHABI-UHFFFAOYSA-N
MW405.35 g/mol
LogP0.45
Rot. Bonds12

About 3-(2-amino-6-methoxypurin-9-yl)oxy-2-(diethoxyphosphorylmethoxy)propan-1-ol

3-(2-amino-6-methoxypurin-9-yl)oxy-2-(diethoxyphosphorylmethoxy)propan-1-ol (PubChem CID 19795187) has the molecular formula C14H24N5O7P and a molecular weight of 405.35 g/mol. Its IUPAC name is 3-(2-amino-6-methoxypurin-9-yl)oxy-2-(diethoxyphosphorylmethoxy)propan-1-ol.

Molecular Properties

Compound Name3-(2-amino-6-methoxypurin-9-yl)oxy-2-(diethoxyphosphorylmethoxy)propan-1-ol
PubChem CID19795187
Molecular FormulaC14H24N5O7P
Molecular Weight405.35 g/mol
Exact Mass405.14
IUPAC Name3-(2-amino-6-methoxypurin-9-yl)oxy-2-(diethoxyphosphorylmethoxy)propan-1-ol
SMILESCCOP(=O)(COC(CO)COn1cnc2c(OC)nc(N)nc21)OCC
InChIInChI=1S/C14H24N5O7P/c1-4-25-27(21,26-5-2)9-23-10(6-20)7-24-19-8-16-11-12(19)17-14(15)18-13(11)22-3/h8,10,20H,4-7,9H2,1-3H3,(H2,15,17,18)
InChIKeyRWJLCOIRPOHABI-UHFFFAOYSA-N
XLogP0.45
TPSA153.07 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.35
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-6-methoxypurin-9-yl)oxy-2-(diethoxyphosphorylmethoxy)propan-1-ol?
The IUPAC name of 3-(2-amino-6-methoxypurin-9-yl)oxy-2-(diethoxyphosphorylmethoxy)propan-1-ol (CID 19795187) is 3-(2-amino-6-methoxypurin-9-yl)oxy-2-(diethoxyphosphorylmethoxy)propan-1-ol.
What is the SMILES notation for 3-(2-amino-6-methoxypurin-9-yl)oxy-2-(diethoxyphosphorylmethoxy)propan-1-ol?
The canonical SMILES for 3-(2-amino-6-methoxypurin-9-yl)oxy-2-(diethoxyphosphorylmethoxy)propan-1-ol is CCOP(=O)(COC(CO)COn1cnc2c(OC)nc(N)nc21)OCC.
What is the InChIKey of 3-(2-amino-6-methoxypurin-9-yl)oxy-2-(diethoxyphosphorylmethoxy)propan-1-ol?
The InChIKey is RWJLCOIRPOHABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N5O7P/c1-4-25-27(21,26-5-2)9-23-10(6-20)7-24-19-8-16-11-12(19)17-14(15)18-13(11)22-3/h8,10,20H,4-7,9H2,1-3H3,(H2,15,17,18).
What are the key properties of 3-(2-amino-6-methoxypurin-9-yl)oxy-2-(diethoxyphosphorylmethoxy)propan-1-ol?
3-(2-amino-6-methoxypurin-9-yl)oxy-2-(diethoxyphosphorylmethoxy)propan-1-ol has a molecular weight of 405.35 g/mol, XLogP of 0.45, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-6-methoxypurin-9-yl)oxy-2-(diethoxyphosphorylmethoxy)propan-1-ol is sourced from PubChem (CID 19795187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).